REMARK Name = BDB057136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.443 2.535 -0.422 0.00 0.00 +0.086 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.415 1.369 -0.252 0.00 0.00 -0.034 A ATOM 3 C LIG 1 -1.315 0.437 0.790 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -2.220 -0.626 0.894 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -3.255 -0.795 -0.038 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -3.355 0.138 -1.079 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -2.451 1.201 -1.185 0.00 0.00 +0.005 A BRANCH 5 8 ATOM 8 C LIG 1 -4.199 -1.919 0.071 0.00 0.00 -0.017 A ATOM 9 C LIG 1 -4.416 -2.788 -1.012 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -5.318 -3.864 -0.923 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -6.001 -4.078 0.281 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -5.799 -3.227 1.366 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -4.906 -2.158 1.260 0.00 0.00 +0.008 A BRANCH 10 14 ATOM 14 C LIG 1 -5.511 -4.793 -2.095 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -5.428 -4.158 -3.298 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -6.722 -5.418 -2.092 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -4.579 -5.785 -2.131 0.00 0.00 -0.166 F ENDBRANCH 10 14 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 0.741 2.239 -1.823 0.00 0.00 -0.117 S BRANCH 18 24 ATOM 19 C LIG 1 1.631 -2.832 -0.638 0.00 0.00 +0.047 C ATOM 20 C LIG 1 2.144 -1.418 -0.662 0.00 0.00 -0.008 A ATOM 21 C LIG 1 3.434 -1.111 -0.196 0.00 0.00 +0.124 A ATOM 22 C LIG 1 3.886 0.210 -0.246 0.00 0.00 +0.047 A ATOM 23 C LIG 1 3.058 1.223 -0.744 0.00 0.00 +0.018 A ATOM 24 C LIG 1 1.767 0.932 -1.183 0.00 0.00 +0.009 A ATOM 25 C LIG 1 1.328 -0.393 -1.168 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 4.159 -2.171 0.278 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 5.496 -1.923 0.691 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 6.149 -3.213 1.151 0.00 0.00 +0.343 C ATOM 29 O LIG 1 5.663 -4.331 1.198 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 7.428 -3.019 1.545 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 7.724 -3.917 1.808 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 0.244 3.009 0.883 0.00 0.00 +0.054 C BRANCH 32 33 ATOM 33 C LIG 1 0.971 4.336 0.805 0.00 0.00 -0.046 A ATOM 34 C LIG 1 2.327 4.417 1.154 0.00 0.00 +0.004 A ATOM 35 C LIG 1 3.004 5.637 1.099 0.00 0.00 +0.000 A ATOM 36 C LIG 1 2.331 6.791 0.707 0.00 0.00 +0.000 A ATOM 37 C LIG 1 0.980 6.728 0.375 0.00 0.00 +0.000 A ATOM 38 C LIG 1 0.301 5.509 0.429 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11